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CDK9-IN-1 50mg

CAT: 0628-A21552-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21552-50Size:50 mg
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CAS Number
1415559-43-1

Chemical Information

Cdk9-IN-1

N-[5-[[6-[3-(1,3-dioxo-2-isoindolyl)phenyl]-4-pyrimidinyl]amino]-2-methylphenyl]methanesulfonamide is a member of pyrimidines.

CAS Number1415559-43-1
PubChem CID66577006
IUPAC NameN-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
Molecular FormulaC26H21N5O4S
Molecular Weight499.5
XLogP3.6
Topological Polar Surface Area130
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity900
SMILES
CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C
InChI
InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
InChIKey
CKUFOBCNTCLXJP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk9-IN-1
CAS: 1415559-43-1
CID: 66577006
Formula: C26H21N5O4S
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass499.13142534
Monoisotopic Mass499.13142534
Topological Polar Surface Area130 Ų
Heavy Atom Count36
Formal Charge0
Complexity900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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